1-[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol

C26H29F6NO3 — CID 89021148

About 1-[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol

1-[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol (PubChem CID 89021148) has the molecular formula C26H29F6NO3 and a molecular weight of 517.51 g/mol. Its IUPAC name is 1-[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol.

Molecular Properties

• Compound Name: 1-[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol
• PubChem CID: 89021148
• Molecular Formula: C26H29F6NO3
• Molecular Weight: 517.51 g/mol
• Exact Mass: 517.21
• IUPAC Name: 1-[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol
• SMILES: OC(CN1CCC[C@H](COc2ccc(C(F)(F)F)cc2)C1)C1(c2ccccc2OC(F)(F)F)CCC1
• InChI: InChI=1S/C26H29F6NO3/c27-25(28,29)19-8-10-20(11-9-19)35-17-18-5-3-14-33(15-18)16-23(34)24(12-4-13-24)21-6-1-2-7-22(21)36-26(30,31)32/h1-2,6-11,18,23,34H,3-5,12-17H2/t18-,23?/m0/s1
• InChIKey: LBAFWRIZXBZQED-XNUZUHMRSA-N
• XLogP: 6.18
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol?

The IUPAC name of 1-[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol (CID 89021148) is 1-[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol.

What is the SMILES notation for 1-[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol?

The canonical SMILES for 1-[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol is OC(CN1CCC[C@H](COc2ccc(C(F)(F)F)cc2)C1)C1(c2ccccc2OC(F)(F)F)CCC1.

What is the InChIKey of 1-[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol?

The InChIKey is LBAFWRIZXBZQED-XNUZUHMRSA-N. The full InChI is InChI=1S/C26H29F6NO3/c27-25(28,29)19-8-10-20(11-9-19)35-17-18-5-3-14-33(15-18)16-23(34)24(12-4-13-24)21-6-1-2-7-22(21)36-26(30,31)32/h1-2,6-11,18,23,34H,3-5,12-17H2/t18-,23?/m0/s1.

What are the key properties of 1-[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol?

1-[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol has a molecular weight of 517.51 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol is sourced from PubChem (CID 89021148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).